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89403-94-1 | 1,2,3-Benzotriazin-4(1H)-one, 8-nitro-6-(trifluoromethyl)-, 2-oxide
CAS No: 89403-94-1 Catalog No: AG003VT7 MDL No:
Product Description
Catalog Number:
AG003VT7
Chemical Name:
1,2,3-Benzotriazin-4(1H)-one, 8-nitro-6-(trifluoromethyl)-, 2-oxide
CAS Number:
89403-94-1
Molecular Formula:
C8H3F3N4O4
Molecular Weight:
276.1290
IUPAC Name:
8-nitro-2-oxido-6-(trifluoromethyl)-3H-1,2,3-benzotriazin-2-ium-4-one
InChI:
InChI=1S/C8H3F3N4O4/c9-8(10,11)3-1-4-6(5(2-3)14(17)18)12-15(19)13-7(4)16/h1-2H,(H,12,13,16)
InChI Key:
FEUFNHWXWDSRER-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc2c1[nH][n+]([O-])nc2=O)C(F)(F)F
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.011g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.131g/mol
Monoisotopic Mass:
276.011g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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